ID: ALA1784989
Chembl Id: CHEMBL1784989
PubChem CID: 54585409
Max Phase: Preclinical
Molecular Formula: C17H26O4
Molecular Weight: 294.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1c(O)cccc1CCCCCCCCCCO
Standard InChI: InChI=1S/C17H26O4/c18-13-8-6-4-2-1-3-5-7-10-14-11-9-12-15(19)16(14)17(20)21/h9,11-12,18-19H,1-8,10,13H2,(H,20,21)
Standard InChI Key: QANNKHWGISEJDQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 294.39 | Molecular Weight (Monoisotopic): 294.1831 | AlogP: 3.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.64 | CX Basic pKa: ┄ | CX LogP: 5.06 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: 0.74 |
| 1. Pereira JM, Severino RP, Vieira PC, Fernandes JB, da Silva MF, Zottis A, Andricopulo AD, Oliva G, Corrêa AG.. (2008) Anacardic acid derivatives as inhibitors of glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi., 16 (19): [PMID:18789702] [10.1016/j.bmc.2008.08.057] |
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